# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1051126'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 N6 S3'
_chemical_formula_sum            'C48 H42 N6 S3'
_chemical_formula_weight         799.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8655(16)
_cell_length_b                   11.631(2)
_cell_length_c                   19.330(4)
_cell_angle_alpha                89.169(8)
_cell_angle_beta                 83.089(8)
_cell_angle_gamma                73.788(6)
_cell_volume                     2113.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3270
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15922
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.772
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7327
_reflns_number_gt                6669
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_refine_special_details          
'The solvent molecule could not be modelled and hence its contribution to intensities were excluded using SQUEEZE option in PLATON'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²+3.3337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7327
_refine_ls_number_parameters     514
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.12238(9) 0.38156(8) 1.04814(7) 0.0684(4) Uani 1 1 d . . . . .
S3 S 0.54513(9) 0.27999(7) 0.46988(4) 0.0377(2) Uani 1 1 d . . . . .
N1 N 0.4300(2) -0.31072(18) 0.72716(11) 0.0246(5) Uani 1 1 d . . . . .
N2 N 0.3546(3) -0.4755(2) 0.74454(12) 0.0345(6) Uani 1 1 d . . . . .
N3 N 0.0578(2) 0.08918(18) 0.92832(10) 0.0221(4) Uani 1 1 d . . . . .
N4 N -0.1692(2) 0.18953(19) 0.96584(11) 0.0255(5) Uani 1 1 d . . . . .
N5 N 0.2913(2) 0.23353(18) 0.63805(11) 0.0227(4) Uani 1 1 d . . . . .
N6 N 0.2466(3) 0.2575(2) 0.52654(13) 0.0399(6) Uani 1 1 d . . . . .
C1 C 0.4379(2) -0.1039(2) 0.75911(12) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.3667(2) -0.0860(2) 0.82748(12) 0.0190(5) Uani 1 1 d . . . . .
C3 C 0.2929(2) 0.0302(2) 0.85120(12) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.2953(2) 0.1295(2) 0.80895(12) 0.0193(5) Uani 1 1 d . . . . .
C5 C 0.3694(2) 0.1104(2) 0.74154(12) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.4387(2) -0.0064(2) 0.71544(12) 0.0190(5) Uani 1 1 d . . . . .
C7 C 0.3756(3) -0.1905(2) 0.87675(13) 0.0264(6) Uani 1 1 d . . . . .
H7A H 0.3951 -0.2656 0.8492 0.032 Uiso 1 1 calc R U . . .
H7B H 0.2830 -0.1787 0.9059 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4921(3) -0.2019(3) 0.92380(16) 0.0402(7) Uani 1 1 d . . . . .
H8A H 0.4948 -0.2699 0.9547 0.060 Uiso 1 1 calc R U . . .
H8B H 0.5842 -0.2151 0.8951 0.060 Uiso 1 1 calc R U . . .
H8C H 0.4722 -0.1283 0.9518 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2247(3) 0.2551(2) 0.83819(13) 0.0230(5) Uani 1 1 d . . . . .
H9A H 0.1413 0.2543 0.8721 0.028 Uiso 1 1 calc R U . . .
H9B H 0.1905 0.3088 0.7999 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3281(3) 0.3032(2) 0.87423(15) 0.0324(6) Uani 1 1 d . . . . .
H10A H 0.2799 0.3843 0.8926 0.049 Uiso 1 1 calc R U . . .
H10B H 0.3608 0.2509 0.9126 0.049 Uiso 1 1 calc R U . . .
H10C H 0.4100 0.3053 0.8405 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5169(3) -0.0251(2) 0.64189(13) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.4736 0.0435 0.6132 0.028 Uiso 1 1 calc R U . . .
H11B H 0.5047 -0.0983 0.6211 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6756(3) -0.0372(3) 0.63952(16) 0.0366(7) Uani 1 1 d . . . . .
H12A H 0.7204 -0.0490 0.5911 0.055 Uiso 1 1 calc R U . . .
H12B H 0.6886 0.0358 0.6590 0.055 Uiso 1 1 calc R U . . .
H12C H 0.7197 -0.1061 0.6669 0.055 Uiso 1 1 calc R U . . .
C13 C 0.5197(3) -0.2300(2) 0.73309(13) 0.0239(5) Uani 1 1 d . . . . .
H13A H 0.5726 -0.2248 0.6868 0.029 Uiso 1 1 calc R U . . .
H13B H 0.5904 -0.2654 0.7653 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2974(3) -0.2834(2) 0.70342(13) 0.0256(5) Uani 1 1 d . . . . .
C15 C 0.2164(3) -0.1827(2) 0.67268(13) 0.0280(6) Uani 1 1 d . . . . .
H15 H 0.2473 -0.1125 0.6657 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0881(3) -0.1895(3) 0.65264(15) 0.0354(7) Uani 1 1 d . . . . .
H16 H 0.0298 -0.1224 0.6315 0.042 Uiso 1 1 calc R U . . .
C17 C 0.0432(3) -0.2934(3) 0.66298(17) 0.0441(8) Uani 1 1 d . . . . .
H17 H -0.0447 -0.2957 0.6484 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1239(3) -0.3923(3) 0.69387(17) 0.0418(7) Uani 1 1 d . . . . .
H18 H 0.0925 -0.4622 0.7008 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2522(3) -0.3876(2) 0.71463(14) 0.0313(6) Uani 1 1 d . . . . .
C20 C 0.4577(3) -0.4264(2) 0.75038(14) 0.0298(5) Uani 1 1 d . U . . .
C21 C 0.5946(3) -0.4876(2) 0.77586(16) 0.0371(6) Uani 1 1 d . U . . .
C22 C 0.7281(4) -0.5161(4) 0.73906(17) 0.0713(13) Uani 1 1 d . U . . .
H22 H 0.7441 -0.5013 0.6907 0.086 Uiso 1 1 calc R U . . .
C23 C 0.8401(4) -0.5694(3) 0.7792(2) 0.0622(9) Uani 1 1 d . U . . .
H23 H 0.9385 -0.5803 0.7649 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7847(5) -0.6014(4) 0.8397(3) 0.0748(11) Uani 1 1 d . U . . .
H24 H 0.8411 -0.6479 0.8722 0.090 Uiso 1 1 calc R U . . .
S1 S 0.60688(13) -0.55306(12) 0.85435(6) 0.0748(4) Uani 1 1 d . U . . .
C25 C 0.2145(3) 0.0516(2) 0.92490(12) 0.0220(5) Uani 1 1 d . . . . .
H25A H 0.2434 -0.0230 0.9513 0.026 Uiso 1 1 calc R U . . .
H25B H 0.2446 0.1140 0.9482 0.026 Uiso 1 1 calc R U . . .
C26 C -0.0268(3) 0.0448(2) 0.88950(13) 0.0232(5) Uani 1 1 d . . . . .
C27 C 0.0024(3) -0.0419(2) 0.83600(14) 0.0290(6) Uani 1 1 d . . . . .
H27 H 0.0971 -0.0861 0.8196 0.035 Uiso 1 1 calc R U . . .
C28 C -0.1130(3) -0.0601(3) 0.80819(14) 0.0347(6) Uani 1 1 d . . . . .
H28 H -0.0962 -0.1180 0.7717 0.042 Uiso 1 1 calc R U . . .
C29 C -0.2532(3) 0.0034(3) 0.83170(15) 0.0362(7) Uani 1 1 d . . . . .
H29 H -0.3292 -0.0120 0.8111 0.043 Uiso 1 1 calc R U . . .
C30 C -0.2823(3) 0.0887(3) 0.88489(14) 0.0309(6) Uani 1 1 d . . . . .
H30 H -0.3774 0.1318 0.9014 0.037 Uiso 1 1 calc R U . . .
C31 C -0.1676(3) 0.1092(2) 0.91349(13) 0.0246(5) Uani 1 1 d . . . . .
C32 C -0.0344(3) 0.1749(2) 0.97337(12) 0.0216(5) Uani 1 1 d . . . . .
C33 C 0.0056(3) 0.2505(2) 1.02244(13) 0.0258(6) Uani 1 1 d . . . . .
C34 C 0.1219(3) 0.2395(3) 1.05621(14) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.2041 0.1727 1.0496 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1090(3) 0.3365(3) 1.10208(17) 0.0426(8) Uani 1 1 d . . . . .
H35 H 0.1815 0.3432 1.1287 0.051 Uiso 1 1 calc R U . . .
C36 C -0.0179(4) 0.4180(3) 1.1035(2) 0.0638(12) Uani 1 1 d . . . . .
H36 H -0.0465 0.4883 1.1322 0.077 Uiso 1 1 calc R U . . .
C37 C 0.3788(3) 0.2167(2) 0.69629(12) 0.0219(5) Uani 1 1 d . . . . .
H37A H 0.3484 0.2903 0.7259 0.026 Uiso 1 1 calc R U . . .
H37B H 0.4794 0.2056 0.6770 0.026 Uiso 1 1 calc R U . . .
C38 C 0.1655(3) 0.2023(2) 0.63461(14) 0.0266(6) Uani 1 1 d . . . . .
C39 C 0.0718(3) 0.1652(2) 0.68413(15) 0.0302(6) Uani 1 1 d . . . . .
H39 H 0.0888 0.1546 0.7315 0.036 Uiso 1 1 calc R U . . .
C40 C -0.0469(3) 0.1447(3) 0.66092(17) 0.0409(7) Uani 1 1 d . . . . .
H40 H -0.1133 0.1202 0.6933 0.049 Uiso 1 1 calc R U . . .
C41 C -0.0721(4) 0.1590(3) 0.59130(19) 0.0514(9) Uani 1 1 d . . . . .
H41 H -0.1547 0.1437 0.5775 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0206(4) 0.1948(4) 0.54217(19) 0.0534(9) Uani 1 1 d . . . . .
H42 H 0.0034 0.2042 0.4948 0.064 Uiso 1 1 calc R U . . .
C43 C 0.1407(3) 0.2168(3) 0.56461(15) 0.0368(7) Uani 1 1 d . . . . .
C44 C 0.3325(3) 0.2667(2) 0.57181(13) 0.0266(6) Uani 1 1 d . . . . .
C45 C 0.4585(3) 0.3078(2) 0.55329(13) 0.0252(5) Uani 1 1 d . . . . .
C46 C 0.5188(3) 0.3750(2) 0.59053(14) 0.0293(6) Uani 1 1 d . . . . .
H46 H 0.4865 0.3996 0.6377 0.035 Uiso 1 1 calc R U . . .
C47 C 0.6346(3) 0.4042(3) 0.55123(15) 0.0328(6) Uani 1 1 d . . . . .
H47 H 0.6881 0.4510 0.5691 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6613(3) 0.3584(3) 0.48552(15) 0.0341(6) Uani 1 1 d . . . . .
H48 H 0.7356 0.3686 0.4521 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C36 1.705(4) . ?
S2 C33 1.721(3) . ?
S3 C48 1.706(3) . ?
S3 C45 1.722(3) . ?
N1 C20 1.376(3) . ?
N1 C14 1.390(3) . ?
N1 C13 1.473(3) . ?
N2 C20 1.314(4) . ?
N2 C19 1.395(4) . ?
N3 C32 1.381(3) . ?
N3 C26 1.389(3) . ?
N3 C25 1.477(3) . ?
N4 C32 1.319(3) . ?
N4 C31 1.383(3) . ?
N5 C44 1.379(3) . ?
N5 C38 1.396(3) . ?
N5 C37 1.478(3) . ?
N6 C44 1.314(4) . ?
N6 C43 1.392(4) . ?
C1 C6 1.406(3) . ?
C1 C2 1.409(3) . ?
C1 C13 1.522(3) . ?
C2 C3 1.398(3) . ?
C2 C7 1.522(3) . ?
C3 C4 1.409(3) . ?
C3 C25 1.526(3) . ?
C4 C5 1.404(3) . ?
C4 C9 1.517(3) . ?
C5 C6 1.408(3) . ?
C5 C37 1.522(3) . ?
C6 C11 1.522(3) . ?
C7 C8 1.526(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.391(4) . ?
C14 C19 1.409(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.479(4) . ?
C21 C22 1.374(5) . ?
C21 S1 1.690(3) . ?
C22 C23 1.420(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.324(6) . ?
C23 H23 0.9500 . ?
C24 S1 1.676(5) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.402(4) . ?
C26 C31 1.407(4) . ?
C27 C28 1.384(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(4) . ?
C30 H30 0.9500 . ?
C32 C33 1.461(4) . ?
C33 C34 1.362(4) . ?
C34 C35 1.414(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.340(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.397(4) . ?
C38 C43 1.403(4) . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.397(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.380(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C44 C45 1.456(4) . ?
C45 C46 1.365(4) . ?
C46 C47 1.413(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.352(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 S2 C33 91.78(15) . . ?
C48 S3 C45 91.90(13) . . ?
C20 N1 C14 106.7(2) . . ?
C20 N1 C13 125.5(2) . . ?
C14 N1 C13 127.6(2) . . ?
C20 N2 C19 104.8(2) . . ?
C32 N3 C26 106.1(2) . . ?
C32 N3 C25 125.8(2) . . ?
C26 N3 C25 128.0(2) . . ?
C32 N4 C31 105.1(2) . . ?
C44 N5 C38 106.3(2) . . ?
C44 N5 C37 124.8(2) . . ?
C38 N5 C37 128.2(2) . . ?
C44 N6 C43 105.0(2) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 C13 119.5(2) . . ?
C2 C1 C13 119.7(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C7 119.8(2) . . ?
C1 C2 C7 120.8(2) . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 C25 120.2(2) . . ?
C4 C3 C25 118.9(2) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 C9 121.1(2) . . ?
C3 C4 C9 119.7(2) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 C37 120.0(2) . . ?
C6 C5 C37 119.1(2) . . ?
C1 C6 C5 118.9(2) . . ?
C1 C6 C11 121.0(2) . . ?
C5 C6 C11 120.0(2) . . ?
C2 C7 C8 111.7(2) . . ?
C2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 C10 111.2(2) . . ?
C4 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C4 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 113.0(2) . . ?
C6 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C6 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C1 114.3(2) . . ?
N1 C13 H13A 108.7 . . ?
C1 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C1 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N1 C14 C15 133.0(2) . . ?
N1 C14 C19 104.9(2) . . ?
C15 C14 C19 122.1(3) . . ?
C16 C15 C14 116.9(3) . . ?
C16 C15 H15 121.6 . . ?
C14 C15 H15 121.6 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
C18 C19 N2 129.8(3) . . ?
C18 C19 C14 119.8(3) . . ?
N2 C19 C14 110.3(2) . . ?
N2 C20 N1 113.4(2) . . ?
N2 C20 C21 125.1(2) . . ?
N1 C20 C21 121.4(2) . . ?
C22 C21 C20 127.8(3) . . ?
C22 C21 S1 108.3(2) . . ?
C20 C21 S1 123.4(2) . . ?
C21 C22 C23 114.5(3) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C24 C23 C22 108.8(4) . . ?
C24 C23 H23 125.6 . . ?
C22 C23 H23 125.6 . . ?
C23 C24 S1 114.5(3) . . ?
C23 C24 H24 122.8 . . ?
S1 C24 H24 122.8 . . ?
C24 S1 C21 92.56(19) . . ?
N3 C25 C3 114.52(19) . . ?
N3 C25 H25A 108.6 . . ?
C3 C25 H25A 108.6 . . ?
N3 C25 H25B 108.6 . . ?
C3 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N3 C26 C27 133.7(2) . . ?
N3 C26 C31 105.4(2) . . ?
C27 C26 C31 120.9(2) . . ?
C28 C27 C26 116.9(2) . . ?
C28 C27 H27 121.5 . . ?
C26 C27 H27 121.5 . . ?
C27 C28 C29 122.6(3) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 117.9(3) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
N4 C31 C30 128.7(2) . . ?
N4 C31 C26 110.2(2) . . ?
C30 C31 C26 121.1(2) . . ?
N4 C32 N3 113.1(2) . . ?
N4 C32 C33 120.5(2) . . ?
N3 C32 C33 126.2(2) . . ?
C34 C33 C32 134.5(2) . . ?
C34 C33 S2 110.0(2) . . ?
C32 C33 S2 115.40(19) . . ?
C33 C34 C35 113.8(3) . . ?
C33 C34 H34 123.1 . . ?
C35 C34 H34 123.1 . . ?
C36 C35 C34 111.8(3) . . ?
C36 C35 H35 124.1 . . ?
C34 C35 H35 124.1 . . ?
C35 C36 S2 112.6(2) . . ?
C35 C36 H36 123.7 . . ?
S2 C36 H36 123.7 . . ?
N5 C37 C5 113.83(19) . . ?
N5 C37 H37A 108.8 . . ?
C5 C37 H37A 108.8 . . ?
N5 C37 H37B 108.8 . . ?
C5 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
N5 C38 C39 133.5(2) . . ?
N5 C38 C43 105.0(2) . . ?
C39 C38 C43 121.5(2) . . ?
C40 C39 C38 116.8(3) . . ?
C40 C39 H39 121.6 . . ?
C38 C39 H39 121.6 . . ?
C39 C40 C41 122.0(3) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C42 C41 C40 121.4(3) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 117.6(3) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 H42 121.2 . . ?
N6 C43 C42 128.9(3) . . ?
N6 C43 C38 110.3(2) . . ?
C42 C43 C38 120.8(3) . . ?
N6 C44 N5 113.3(2) . . ?
N6 C44 C45 123.0(2) . . ?
N5 C44 C45 123.8(2) . . ?
C46 C45 C44 130.5(2) . . ?
C46 C45 S3 110.79(19) . . ?
C44 C45 S3 118.58(19) . . ?
C45 C46 C47 112.7(2) . . ?
C45 C46 H46 123.7 . . ?
C47 C46 H46 123.7 . . ?
C48 C47 C46 112.8(3) . . ?
C48 C47 H47 123.6 . . ?
C46 C47 H47 123.6 . . ?
C47 C48 S3 111.8(2) . . ?
C47 C48 H48 124.1 . . ?
S3 C48 H48 124.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.7(3) . . . . ?
C13 C1 C2 C3 179.3(2) . . . . ?
C6 C1 C2 C7 -175.1(2) . . . . ?
C13 C1 C2 C7 2.6(3) . . . . ?
C1 C2 C3 C4 -3.3(3) . . . . ?
C7 C2 C3 C4 173.5(2) . . . . ?
C1 C2 C3 C25 179.7(2) . . . . ?
C7 C2 C3 C25 -3.5(3) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C25 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 C9 -174.9(2) . . . . ?
C25 C3 C4 C9 2.1(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C9 C4 C5 C6 177.9(2) . . . . ?
C3 C4 C5 C37 -177.2(2) . . . . ?
C9 C4 C5 C37 -0.5(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C13 C1 C6 C5 -176.4(2) . . . . ?
C2 C1 C6 C11 179.2(2) . . . . ?
C13 C1 C6 C11 1.6(3) . . . . ?
C4 C5 C6 C1 -2.8(3) . . . . ?
C37 C5 C6 C1 175.7(2) . . . . ?
C4 C5 C6 C11 179.3(2) . . . . ?
C37 C5 C6 C11 -2.3(3) . . . . ?
C3 C2 C7 C8 -81.5(3) . . . . ?
C1 C2 C7 C8 95.3(3) . . . . ?
C5 C4 C9 C10 -88.2(3) . . . . ?
C3 C4 C9 C10 88.5(3) . . . . ?
C1 C6 C11 C12 -83.1(3) . . . . ?
C5 C6 C11 C12 94.9(3) . . . . ?
C20 N1 C13 C1 -134.0(3) . . . . ?
C14 N1 C13 C1 39.8(3) . . . . ?
C6 C1 C13 N1 -116.8(2) . . . . ?
C2 C1 C13 N1 65.6(3) . . . . ?
C20 N1 C14 C15 -177.8(3) . . . . ?
C13 N1 C14 C15 7.4(4) . . . . ?
C20 N1 C14 C19 0.3(3) . . . . ?
C13 N1 C14 C19 -174.4(2) . . . . ?
N1 C14 C15 C16 177.3(3) . . . . ?
C19 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 N2 -177.6(3) . . . . ?
C17 C18 C19 C14 -0.4(4) . . . . ?
C20 N2 C19 C18 176.8(3) . . . . ?
C20 N2 C19 C14 -0.6(3) . . . . ?
N1 C14 C19 C18 -177.5(2) . . . . ?
C15 C14 C19 C18 0.9(4) . . . . ?
N1 C14 C19 N2 0.2(3) . . . . ?
C15 C14 C19 N2 178.6(2) . . . . ?
C19 N2 C20 N1 0.8(3) . . . . ?
C19 N2 C20 C21 -176.4(3) . . . . ?
C14 N1 C20 N2 -0.7(3) . . . . ?
C13 N1 C20 N2 174.1(2) . . . . ?
C14 N1 C20 C21 176.6(2) . . . . ?
C13 N1 C20 C21 -8.6(4) . . . . ?
N2 C20 C21 C22 114.0(4) . . . . ?
N1 C20 C21 C22 -63.0(5) . . . . ?
N2 C20 C21 S1 -56.3(4) . . . . ?
N1 C20 C21 S1 126.7(3) . . . . ?
C20 C21 C22 C23 176.8(3) . . . . ?
S1 C21 C22 C23 -11.7(5) . . . . ?
C21 C22 C23 C24 13.0(6) . . . . ?
C22 C23 C24 S1 -8.3(5) . . . . ?
C23 C24 S1 C21 1.6(4) . . . . ?
C22 C21 S1 C24 5.8(3) . . . . ?
C20 C21 S1 C24 177.7(3) . . . . ?
C32 N3 C25 C3 -139.9(2) . . . . ?
C26 N3 C25 C3 42.1(3) . . . . ?
C2 C3 C25 N3 -110.0(2) . . . . ?
C4 C3 C25 N3 73.0(3) . . . . ?
C32 N3 C26 C27 179.7(3) . . . . ?
C25 N3 C26 C27 -2.0(4) . . . . ?
C32 N3 C26 C31 0.8(3) . . . . ?
C25 N3 C26 C31 179.1(2) . . . . ?
N3 C26 C27 C28 -178.5(3) . . . . ?
C31 C26 C27 C28 0.3(4) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 0.0(5) . . . . ?
C28 C29 C30 C31 0.4(4) . . . . ?
C32 N4 C31 C30 -179.6(3) . . . . ?
C32 N4 C31 C26 0.2(3) . . . . ?
C29 C30 C31 N4 179.3(3) . . . . ?
C29 C30 C31 C26 -0.5(4) . . . . ?
N3 C26 C31 N4 -0.6(3) . . . . ?
C27 C26 C31 N4 -179.7(2) . . . . ?
N3 C26 C31 C30 179.1(2) . . . . ?
C27 C26 C31 C30 0.1(4) . . . . ?
C31 N4 C32 N3 0.4(3) . . . . ?
C31 N4 C32 C33 176.8(2) . . . . ?
C26 N3 C32 N4 -0.7(3) . . . . ?
C25 N3 C32 N4 -179.1(2) . . . . ?
C26 N3 C32 C33 -176.9(2) . . . . ?
C25 N3 C32 C33 4.7(4) . . . . ?
N4 C32 C33 C34 158.2(3) . . . . ?
N3 C32 C33 C34 -25.9(5) . . . . ?
N4 C32 C33 S2 -18.5(3) . . . . ?
N3 C32 C33 S2 157.5(2) . . . . ?
C36 S2 C33 C34 -0.2(3) . . . . ?
C36 S2 C33 C32 177.2(2) . . . . ?
C32 C33 C34 C35 -177.4(3) . . . . ?
S2 C33 C34 C35 -0.6(3) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C34 C35 C36 S2 -1.6(5) . . . . ?
C33 S2 C36 C35 1.1(4) . . . . ?
C44 N5 C37 C5 -140.5(2) . . . . ?
C38 N5 C37 C5 28.5(3) . . . . ?
C4 C5 C37 N5 -107.8(2) . . . . ?
C6 C5 C37 N5 73.7(3) . . . . ?
C44 N5 C38 C39 -177.8(3) . . . . ?
C37 N5 C38 C39 11.6(5) . . . . ?
C44 N5 C38 C43 1.2(3) . . . . ?
C37 N5 C38 C43 -169.4(2) . . . . ?
N5 C38 C39 C40 178.3(3) . . . . ?
C43 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C41 C42 C43 -0.2(6) . . . . ?
C44 N6 C43 C42 178.2(4) . . . . ?
C44 N6 C43 C38 0.3(4) . . . . ?
C41 C42 C43 N6 -177.5(4) . . . . ?
C41 C42 C43 C38 0.3(5) . . . . ?
N5 C38 C43 N6 -0.9(3) . . . . ?
C39 C38 C43 N6 178.2(3) . . . . ?
N5 C38 C43 C42 -179.0(3) . . . . ?
C39 C38 C43 C42 0.1(5) . . . . ?
C43 N6 C44 N5 0.5(3) . . . . ?
C43 N6 C44 C45 -179.5(3) . . . . ?
C38 N5 C44 N6 -1.1(3) . . . . ?
C37 N5 C44 N6 169.9(2) . . . . ?
C38 N5 C44 C45 178.9(2) . . . . ?
C37 N5 C44 C45 -10.1(4) . . . . ?
N6 C44 C45 C46 144.7(3) . . . . ?
N5 C44 C45 C46 -35.4(4) . . . . ?
N6 C44 C45 S3 -30.1(4) . . . . ?
N5 C44 C45 S3 149.8(2) . . . . ?
C48 S3 C45 C46 0.0(2) . . . . ?
C48 S3 C45 C44 175.8(2) . . . . ?
C44 C45 C46 C47 -174.9(3) . . . . ?
S3 C45 C46 C47 0.2(3) . . . . ?
C45 C46 C47 C48 -0.5(4) . . . . ?
C46 C47 C48 S3 0.5(3) . . . . ?
C45 S3 C48 C47 -0.3(2) . . . . ?

_refine_diff_density_max         1.498
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.061

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 65 19 ' '
2 0.208 0.950 0.536 7 0 ' '
3 0.354 0.767 0.240 7 0 ' '
4 0.646 0.233 0.760 6 0 ' '
5 0.791 0.050 0.464 8 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 1051212'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H45 N9'
_chemical_formula_sum            'C51 H45 N9'
_chemical_formula_weight         783.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0412(8)
_cell_length_b                   14.3405(14)
_cell_length_c                   16.4975(18)
_cell_angle_alpha                108.993(9)
_cell_angle_beta                 107.036(8)
_cell_angle_gamma                99.777(7)
_cell_volume                     2257.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1628
_cell_measurement_theta_min      4.3550
_cell_measurement_theta_max      61.4430

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17223
_diffrn_reflns_av_unetI/netI     0.1041
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.054
_diffrn_reflns_theta_max         72.060
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8621
_reflns_number_gt                3696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
'The solvent molecule could not be modelled and hence its contribution to intensities were excluded using SQUEEZE option in PLATON'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8621
_refine_ls_number_parameters     544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1835
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9410(3) 0.3495(2) 0.4110(2) 0.0646(8) Uani 1 1 d . . . . .
N2 N 0.7971(4) 0.3508(3) 0.4837(3) 0.0889(11) Uani 1 1 d . . . . .
N3 N 1.0325(5) 0.2066(4) 0.4931(3) 0.1132(15) Uani 1 1 d . . . . .
N4 N 1.0588(3) 0.4902(2) 0.11925(19) 0.0515(6) Uani 1 1 d . . . . .
N5 N 1.0662(3) 0.6558(2) 0.1486(2) 0.0656(8) Uani 1 1 d . . . . .
N6 N 1.3493(3) 0.5564(3) 0.1735(3) 0.0768(10) Uani 1 1 d . . . . .
N7 N 0.6505(3) 0.0860(2) -0.0009(2) 0.0561(7) Uani 1 1 d . . . . .
N8 N 0.4701(3) 0.0675(2) -0.1194(2) 0.0659(8) Uani 1 1 d . . . . .
N9 N 0.7179(3) -0.0652(3) -0.1391(2) 0.0786(10) Uani 1 1 d . . . . .
C1 C 1.0118(3) 0.2946(2) 0.2770(2) 0.0489(7) Uani 1 1 d . . . . .
C2 C 1.0720(3) 0.3582(2) 0.2417(2) 0.0473(7) Uani 1 1 d . . . . .
C3 C 1.0362(3) 0.3260(2) 0.1458(2) 0.0467(7) Uani 1 1 d . . . . .
C4 C 0.9416(3) 0.2307(2) 0.0845(2) 0.0485(7) Uani 1 1 d . . . . .
C5 C 0.8794(3) 0.1692(2) 0.1201(2) 0.0466(7) Uani 1 1 d . . . . .
C6 C 0.9167(3) 0.1995(2) 0.2161(2) 0.0483(7) Uani 1 1 d . . . . .
C7 C 1.0485(3) 0.3279(3) 0.3795(2) 0.0620(9) Uani 1 1 d . . . . .
H7A H 1.0756 0.2742 0.3971 0.074 Uiso 1 1 calc R U . . .
H7B H 1.1240 0.3895 0.4110 0.074 Uiso 1 1 calc R U . . .
C8 C 1.1776(3) 0.4600(3) 0.3061(2) 0.0586(8) Uani 1 1 d . . . . .
H8A H 1.1567 0.4907 0.3600 0.070 Uiso 1 1 calc R U . . .
H8B H 1.1769 0.5067 0.2748 0.070 Uiso 1 1 calc R U . . .
C9 C 1.0993(3) 0.3951(2) 0.1078(2) 0.0534(8) Uani 1 1 d . . . . .
H9A H 1.1948 0.4142 0.1382 0.064 Uiso 1 1 calc R U . . .
H9B H 1.0772 0.3561 0.0424 0.064 Uiso 1 1 calc R U . . .
C10 C 0.9118(3) 0.1927(3) -0.0176(2) 0.0572(8) Uani 1 1 d . . . . .
H10A H 0.9123 0.2503 -0.0361 0.069 Uiso 1 1 calc R U . . .
H10B H 0.8239 0.1438 -0.0507 0.069 Uiso 1 1 calc R U . . .
C11 C 0.7711(3) 0.0694(2) 0.0539(2) 0.0538(8) Uani 1 1 d . . . . .
H11A H 0.8052 0.0273 0.0120 0.065 Uiso 1 1 calc R U . . .
H11B H 0.7476 0.0316 0.0889 0.065 Uiso 1 1 calc R U . . .
C12 C 0.8574(4) 0.1281(3) 0.2544(2) 0.0600(9) Uani 1 1 d . . . . .
H12A H 0.8668 0.1682 0.3171 0.072 Uiso 1 1 calc R U . . .
H12B H 0.7636 0.0969 0.2174 0.072 Uiso 1 1 calc R U . . .
C13 C 0.9236(5) 0.0438(3) 0.2544(3) 0.0948(15) Uani 1 1 d . . . . .
H13A H 0.8765 -0.0044 0.2717 0.142 Uiso 1 1 calc R U . . .
H13B H 1.0135 0.0737 0.2978 0.142 Uiso 1 1 calc R U . . .
H13C H 0.9227 0.0085 0.1937 0.142 Uiso 1 1 calc R U . . .
C14 C 1.3161(3) 0.4471(3) 0.3371(3) 0.0811(12) Uani 1 1 d . . . . .
H14A H 1.3798 0.5136 0.3752 0.122 Uiso 1 1 calc R U . . .
H14B H 1.3365 0.4151 0.2838 0.122 Uiso 1 1 calc R U . . .
H14C H 1.3190 0.4046 0.3717 0.122 Uiso 1 1 calc R U . . .
C15 C 1.0124(4) 0.1411(3) -0.0437(3) 0.0795(12) Uani 1 1 d . . . . .
H15A H 0.9928 0.1208 -0.1087 0.119 Uiso 1 1 calc R U . . .
H15B H 1.0080 0.0812 -0.0292 0.119 Uiso 1 1 calc R U . . .
H15C H 1.0998 0.1886 -0.0096 0.119 Uiso 1 1 calc R U . . .
C16 C 0.6810(4) 0.4627(4) 0.4203(3) 0.0975(16) Uani 1 1 d . . . . .
H16 H 0.6192 0.4601 0.4482 0.117 Uiso 1 1 calc R U . . .
C17 C 0.6822(5) 0.5195(4) 0.3686(4) 0.0975(15) Uani 1 1 d . . . . .
H17 H 0.6224 0.5576 0.3622 0.117 Uiso 1 1 calc R U . . .
C18 C 0.7734(4) 0.5209(3) 0.3251(3) 0.0848(13) Uani 1 1 d . . . . .
H18 H 0.7734 0.5604 0.2902 0.102 Uiso 1 1 calc R U . . .
C19 C 0.8635(4) 0.4650(3) 0.3326(3) 0.0721(11) Uani 1 1 d . . . . .
H19 H 0.9228 0.4656 0.3026 0.087 Uiso 1 1 calc R U . . .
C20 C 0.8629(4) 0.4086(3) 0.3857(3) 0.0641(9) Uani 1 1 d . . . . .
C21 C 0.7740(4) 0.4083(3) 0.4308(3) 0.0801(12) Uani 1 1 d . . . . .
C22 C 0.8970(4) 0.3189(3) 0.4708(3) 0.0736(11) Uani 1 1 d . . . . .
C23 C 0.9538(5) 0.2580(3) 0.5202(3) 0.0867(14) Uani 1 1 d . . . . .
C24 C 0.9221(7) 0.2590(5) 0.5972(4) 0.131(2) Uani 1 1 d . . . . .
H24 H 0.8665 0.2959 0.6158 0.157 Uiso 1 1 calc R U . . .
C25 C 0.9766(9) 0.2033(5) 0.6437(4) 0.152(3) Uani 1 1 d . . . . .
H25 H 0.9592 0.2035 0.6956 0.183 Uiso 1 1 calc R U . . .
C26 C 1.0553(9) 0.1478(5) 0.6153(5) 0.158(3) Uani 1 1 d . . . . .
H26 H 1.0898 0.1080 0.6454 0.189 Uiso 1 1 calc R U . . .
C27 C 1.0827(8) 0.1530(5) 0.5385(5) 0.156(3) Uani 1 1 d . . . . .
H27 H 1.1386 0.1171 0.5190 0.187 Uiso 1 1 calc R U . . .
C28 C 0.7034(4) 0.5557(3) 0.0702(3) 0.0812(13) Uani 1 1 d . . . . .
H28 H 0.6260 0.5752 0.0594 0.097 Uiso 1 1 calc R U . . .
C29 C 0.6955(4) 0.4535(3) 0.0525(3) 0.0782(12) Uani 1 1 d . . . . .
H29 H 0.6129 0.4058 0.0306 0.094 Uiso 1 1 calc R U . . .
C30 C 0.8070(3) 0.4201(3) 0.0663(3) 0.0674(10) Uani 1 1 d . . . . .
H30 H 0.8009 0.3511 0.0541 0.081 Uiso 1 1 calc R U . . .
C31 C 0.9288(3) 0.4936(3) 0.0994(2) 0.0559(8) Uani 1 1 d . . . . .
C32 C 0.9367(4) 0.5971(3) 0.1179(3) 0.0602(9) Uani 1 1 d . . . . .
C33 C 0.8222(4) 0.6287(3) 0.1032(3) 0.0746(11) Uani 1 1 d . . . . .
H33 H 0.8269 0.6975 0.1155 0.089 Uiso 1 1 calc R U . . .
C34 C 1.1362(3) 0.5898(3) 0.1482(2) 0.0553(8) Uani 1 1 d . . . . .
C35 C 1.2814(4) 0.6241(3) 0.1738(3) 0.0609(9) Uani 1 1 d . . . . .
C36 C 1.3415(4) 0.7272(3) 0.1951(3) 0.0872(14) Uani 1 1 d . . . . .
H36 H 1.2916 0.7733 0.1945 0.105 Uiso 1 1 calc R U . . .
C37 C 1.4745(5) 0.7592(4) 0.2167(4) 0.1019(17) Uani 1 1 d . . . . .
H37 H 1.5163 0.8277 0.2312 0.122 Uiso 1 1 calc R U . . .
C38 C 1.5467(4) 0.6907(4) 0.2173(4) 0.0966(16) Uani 1 1 d . . . . .
H38 H 1.6378 0.7110 0.2324 0.116 Uiso 1 1 calc R U . . .
C39 C 1.4787(4) 0.5909(4) 0.1945(4) 0.0903(15) Uani 1 1 d . . . . .
H39 H 1.5269 0.5435 0.1937 0.108 Uiso 1 1 calc R U . . .
C40 C 0.4098(4) 0.2660(3) 0.0603(4) 0.0804(13) Uani 1 1 d . . . . .
H40 H 0.3523 0.3053 0.0697 0.097 Uiso 1 1 calc R U . . .
C41 C 0.5200(4) 0.2781(3) 0.1362(3) 0.0766(12) Uani 1 1 d . . . . .
H41 H 0.5333 0.3239 0.1951 0.092 Uiso 1 1 calc R U . . .
C42 C 0.6096(3) 0.2223(3) 0.1244(3) 0.0652(10) Uani 1 1 d . . . . .
H42 H 0.6837 0.2311 0.1743 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5847(3) 0.1535(2) 0.0361(3) 0.0559(8) Uani 1 1 d . . . . .
C44 C 0.4732(3) 0.1410(3) -0.0398(3) 0.0634(10) Uani 1 1 d . . . . .
C45 C 0.3850(4) 0.1978(3) -0.0272(3) 0.0741(11) Uani 1 1 d . . . . .
H45 H 0.3110 0.1897 -0.0768 0.089 Uiso 1 1 calc R U . . .
C46 C 0.5759(3) 0.0360(3) -0.0939(3) 0.0577(8) Uani 1 1 d . . . . .
C47 C 0.6057(4) -0.0415(3) -0.1627(3) 0.0654(9) Uani 1 1 d . . . . .
C48 C 0.5136(5) -0.0866(4) -0.2525(3) 0.0916(14) Uani 1 1 d . . . . .
H48 H 0.4362 -0.0675 -0.2677 0.110 Uiso 1 1 calc R U . . .
C49 C 0.5379(6) -0.1607(4) -0.3200(4) 0.1123(18) Uani 1 1 d . . . . .
H49 H 0.4756 -0.1948 -0.3800 0.135 Uiso 1 1 calc R U . . .
C50 C 0.6575(6) -0.1819(4) -0.2948(4) 0.1095(17) Uani 1 1 d . . . . .
H50 H 0.6804 -0.2270 -0.3387 0.131 Uiso 1 1 calc R U . . .
C51 C 0.7412(5) -0.1357(3) -0.2046(4) 0.0964(15) Uani 1 1 d . . . . .
H51 H 0.8187 -0.1541 -0.1875 0.116 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C22 1.376(4) . ?
N1 C20 1.379(5) . ?
N1 C7 1.469(4) . ?
N2 C22 1.310(5) . ?
N2 C21 1.382(6) . ?
N3 C23 1.316(6) . ?
N3 C27 1.317(6) . ?
N4 C34 1.379(4) . ?
N4 C31 1.388(4) . ?
N4 C9 1.478(4) . ?
N5 C34 1.320(4) . ?
N5 C32 1.378(4) . ?
N6 C35 1.323(5) . ?
N6 C39 1.329(4) . ?
N7 C46 1.374(4) . ?
N7 C43 1.397(4) . ?
N7 C11 1.480(4) . ?
N8 C46 1.327(4) . ?
N8 C44 1.377(5) . ?
N9 C47 1.322(5) . ?
N9 C51 1.340(5) . ?
C1 C6 1.406(4) . ?
C1 C2 1.407(4) . ?
C1 C7 1.503(5) . ?
C2 C3 1.402(4) . ?
C2 C8 1.519(4) . ?
C3 C4 1.406(4) . ?
C3 C9 1.512(4) . ?
C4 C5 1.400(4) . ?
C4 C10 1.503(4) . ?
C5 C6 1.407(4) . ?
C5 C11 1.519(4) . ?
C6 C12 1.520(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C14 1.527(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.523(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.516(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.359(6) . ?
C16 C21 1.397(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.398(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(5) . ?
C22 C23 1.472(6) . ?
C23 C24 1.410(6) . ?
C24 C25 1.371(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.356(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.408(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.362(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.397(5) . ?
C32 C33 1.396(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.480(4) . ?
C35 C36 1.394(5) . ?
C36 C37 1.361(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(6) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C45 1.368(6) . ?
C40 C41 1.405(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(5) . ?
C42 H42 0.9300 . ?
C43 C44 1.410(5) . ?
C44 C45 1.391(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.468(5) . ?
C47 C48 1.385(6) . ?
C48 C49 1.394(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.361(7) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 N1 C20 105.4(3) . . ?
C22 N1 C7 129.4(3) . . ?
C20 N1 C7 125.3(3) . . ?
C22 N2 C21 104.5(4) . . ?
C23 N3 C27 119.2(5) . . ?
C34 N4 C31 106.5(3) . . ?
C34 N4 C9 129.0(3) . . ?
C31 N4 C9 124.5(3) . . ?
C34 N5 C32 105.0(3) . . ?
C35 N6 C39 117.0(4) . . ?
C46 N7 C43 106.3(3) . . ?
C46 N7 C11 128.8(3) . . ?
C43 N7 C11 124.7(3) . . ?
C46 N8 C44 105.7(3) . . ?
C47 N9 C51 118.3(4) . . ?
C6 C1 C2 119.8(3) . . ?
C6 C1 C7 119.8(3) . . ?
C2 C1 C7 120.4(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C8 119.6(3) . . ?
C1 C2 C8 120.8(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 C9 119.6(3) . . ?
C4 C3 C9 119.5(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 C10 120.1(3) . . ?
C3 C4 C10 120.6(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 C11 119.4(3) . . ?
C6 C5 C11 120.3(3) . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C12 119.8(3) . . ?
C5 C6 C12 120.1(3) . . ?
N1 C7 C1 113.9(3) . . ?
N1 C7 H7A 108.8 . . ?
C1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C2 C8 C14 112.4(3) . . ?
C2 C8 H8A 109.1 . . ?
C14 C8 H8A 109.1 . . ?
C2 C8 H8B 109.1 . . ?
C14 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
N4 C9 C3 114.6(3) . . ?
N4 C9 H9A 108.6 . . ?
C3 C9 H9A 108.6 . . ?
N4 C9 H9B 108.6 . . ?
C3 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C4 C10 C15 111.8(3) . . ?
C4 C10 H10A 109.3 . . ?
C15 C10 H10A 109.3 . . ?
C4 C10 H10B 109.3 . . ?
C15 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
N7 C11 C5 113.2(3) . . ?
N7 C11 H11A 108.9 . . ?
C5 C11 H11A 108.9 . . ?
N7 C11 H11B 108.9 . . ?
C5 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C6 112.1(3) . . ?
C13 C12 H12A 109.2 . . ?
C6 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C6 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 H16 120.6 . . ?
C21 C16 H16 120.6 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.6(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 N1 133.1(3) . . ?
C19 C20 C21 120.7(4) . . ?
N1 C20 C21 106.1(4) . . ?
N2 C21 C20 110.1(4) . . ?
N2 C21 C16 129.4(4) . . ?
C20 C21 C16 120.5(5) . . ?
N2 C22 N1 113.9(4) . . ?
N2 C22 C23 120.1(4) . . ?
N1 C22 C23 125.9(4) . . ?
N3 C23 C24 122.3(5) . . ?
N3 C23 C22 120.2(4) . . ?
C24 C23 C22 117.5(5) . . ?
C25 C24 C23 117.2(6) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 117.2(6) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 H26 121.4 . . ?
N3 C27 C26 122.7(7) . . ?
N3 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C33 C28 C29 121.4(4) . . ?
C33 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 121.8(4) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 117.5(4) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
N4 C31 C30 134.4(3) . . ?
N4 C31 C32 104.9(3) . . ?
C30 C31 C32 120.7(3) . . ?
N5 C32 C33 128.5(4) . . ?
N5 C32 C31 110.9(3) . . ?
C33 C32 C31 120.6(4) . . ?
C28 C33 C32 118.1(4) . . ?
C28 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
N5 C34 N4 112.7(3) . . ?
N5 C34 C35 120.9(3) . . ?
N4 C34 C35 126.4(3) . . ?
N6 C35 C36 122.1(4) . . ?
N6 C35 C34 119.6(3) . . ?
C36 C35 C34 118.2(4) . . ?
C37 C36 C35 118.7(4) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.1(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 116.9(4) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
N6 C39 C38 125.0(4) . . ?
N6 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C45 C40 C41 121.5(4) . . ?
C45 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 120.8(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C43 C42 C41 117.7(4) . . ?
C43 C42 H42 121.1 . . ?
C41 C42 H42 121.1 . . ?
C42 C43 N7 133.5(3) . . ?
C42 C43 C44 121.2(3) . . ?
N7 C43 C44 105.3(3) . . ?
N8 C44 C45 129.6(4) . . ?
N8 C44 C43 109.9(3) . . ?
C45 C44 C43 120.5(4) . . ?
C40 C45 C44 118.3(4) . . ?
C40 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
N8 C46 N7 112.7(3) . . ?
N8 C46 C47 120.5(4) . . ?
N7 C46 C47 126.7(3) . . ?
N9 C47 C48 122.0(4) . . ?
N9 C47 C46 120.5(4) . . ?
C48 C47 C46 117.5(4) . . ?
C47 C48 C49 119.4(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 117.9(5) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.1 . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
N9 C51 C50 123.5(5) . . ?
N9 C51 H51 118.2 . . ?
C50 C51 H51 118.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(4) . . . . ?
C7 C1 C2 C3 -179.8(3) . . . . ?
C6 C1 C2 C8 -178.3(3) . . . . ?
C7 C1 C2 C8 1.7(5) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C8 C2 C3 C4 178.1(3) . . . . ?
C1 C2 C3 C9 179.0(3) . . . . ?
C8 C2 C3 C9 -2.5(4) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C9 C3 C4 C5 -177.2(3) . . . . ?
C2 C3 C4 C10 -174.9(3) . . . . ?
C9 C3 C4 C10 5.6(4) . . . . ?
C3 C4 C5 C6 -3.7(4) . . . . ?
C10 C4 C5 C6 173.4(3) . . . . ?
C3 C4 C5 C11 176.2(3) . . . . ?
C10 C4 C5 C11 -6.6(4) . . . . ?
C2 C1 C6 C5 -1.7(5) . . . . ?
C7 C1 C6 C5 178.3(3) . . . . ?
C2 C1 C6 C12 176.5(3) . . . . ?
C7 C1 C6 C12 -3.5(5) . . . . ?
C4 C5 C6 C1 3.5(4) . . . . ?
C11 C5 C6 C1 -176.5(3) . . . . ?
C4 C5 C6 C12 -174.7(3) . . . . ?
C11 C5 C6 C12 5.3(4) . . . . ?
C22 N1 C7 C1 133.8(4) . . . . ?
C20 N1 C7 C1 -47.2(5) . . . . ?
C6 C1 C7 N1 -67.0(4) . . . . ?
C2 C1 C7 N1 113.0(3) . . . . ?
C3 C2 C8 C14 -92.3(4) . . . . ?
C1 C2 C8 C14 86.2(4) . . . . ?
C34 N4 C9 C3 135.4(3) . . . . ?
C31 N4 C9 C3 -46.4(4) . . . . ?
C2 C3 C9 N4 -69.4(4) . . . . ?
C4 C3 C9 N4 110.1(3) . . . . ?
C5 C4 C10 C15 -94.9(4) . . . . ?
C3 C4 C10 C15 82.3(4) . . . . ?
C46 N7 C11 C5 134.9(3) . . . . ?
C43 N7 C11 C5 -50.1(4) . . . . ?
C4 C5 C11 N7 -66.8(4) . . . . ?
C6 C5 C11 N7 113.2(3) . . . . ?
C1 C6 C12 C13 -98.7(4) . . . . ?
C5 C6 C12 C13 79.5(4) . . . . ?
C21 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 -1.0(7) . . . . ?
C18 C19 C20 N1 -176.5(4) . . . . ?
C18 C19 C20 C21 -0.2(6) . . . . ?
C22 N1 C20 C19 175.5(4) . . . . ?
C7 N1 C20 C19 -3.7(7) . . . . ?
C22 N1 C20 C21 -1.1(4) . . . . ?
C7 N1 C20 C21 179.7(3) . . . . ?
C22 N2 C21 C20 0.5(5) . . . . ?
C22 N2 C21 C16 -178.3(5) . . . . ?
C19 C20 C21 N2 -176.7(4) . . . . ?
N1 C20 C21 N2 0.4(5) . . . . ?
C19 C20 C21 C16 2.1(6) . . . . ?
N1 C20 C21 C16 179.3(4) . . . . ?
C17 C16 C21 N2 175.8(5) . . . . ?
C17 C16 C21 C20 -2.8(7) . . . . ?
C21 N2 C22 N1 -1.2(5) . . . . ?
C21 N2 C22 C23 177.4(4) . . . . ?
C20 N1 C22 N2 1.5(5) . . . . ?
C7 N1 C22 N2 -179.3(4) . . . . ?
C20 N1 C22 C23 -177.0(4) . . . . ?
C7 N1 C22 C23 2.2(7) . . . . ?
C27 N3 C23 C24 0.8(9) . . . . ?
C27 N3 C23 C22 179.7(5) . . . . ?
N2 C22 C23 N3 164.7(5) . . . . ?
N1 C22 C23 N3 -16.8(7) . . . . ?
N2 C22 C23 C24 -16.3(7) . . . . ?
N1 C22 C23 C24 162.2(5) . . . . ?
N3 C23 C24 C25 -0.2(9) . . . . ?
C22 C23 C24 C25 -179.2(5) . . . . ?
C23 C24 C25 C26 -1.4(11) . . . . ?
C24 C25 C26 C27 2.3(13) . . . . ?
C23 N3 C27 C26 0.3(11) . . . . ?
C25 C26 C27 N3 -1.8(12) . . . . ?
C33 C28 C29 C30 -0.7(7) . . . . ?
C28 C29 C30 C31 0.2(6) . . . . ?
C34 N4 C31 C30 178.6(4) . . . . ?
C9 N4 C31 C30 0.0(6) . . . . ?
C34 N4 C31 C32 0.1(4) . . . . ?
C9 N4 C31 C32 -178.5(3) . . . . ?
C29 C30 C31 N4 -178.1(4) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C34 N5 C32 C33 -178.2(4) . . . . ?
C34 N5 C32 C31 0.6(4) . . . . ?
N4 C31 C32 N5 -0.4(4) . . . . ?
C30 C31 C32 N5 -179.2(3) . . . . ?
N4 C31 C32 C33 178.5(3) . . . . ?
C30 C31 C32 C33 -0.3(6) . . . . ?
C29 C28 C33 C32 0.6(7) . . . . ?
N5 C32 C33 C28 178.5(4) . . . . ?
C31 C32 C33 C28 -0.1(6) . . . . ?
C32 N5 C34 N4 -0.5(4) . . . . ?
C32 N5 C34 C35 177.5(3) . . . . ?
C31 N4 C34 N5 0.3(4) . . . . ?
C9 N4 C34 N5 178.8(3) . . . . ?
C31 N4 C34 C35 -177.6(3) . . . . ?
C9 N4 C34 C35 0.8(6) . . . . ?
C39 N6 C35 C36 -0.1(7) . . . . ?
C39 N6 C35 C34 178.1(4) . . . . ?
N5 C34 C35 N6 179.4(4) . . . . ?
N4 C34 C35 N6 -2.8(6) . . . . ?
N5 C34 C35 C36 -2.3(6) . . . . ?
N4 C34 C35 C36 175.5(4) . . . . ?
N6 C35 C36 C37 -0.3(7) . . . . ?
C34 C35 C36 C37 -178.6(4) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 0.5(8) . . . . ?
C35 N6 C39 C38 0.8(8) . . . . ?
C37 C38 C39 N6 -1.1(8) . . . . ?
C45 C40 C41 C42 1.4(6) . . . . ?
C40 C41 C42 C43 -1.3(5) . . . . ?
C41 C42 C43 N7 -179.7(3) . . . . ?
C41 C42 C43 C44 0.7(5) . . . . ?
C46 N7 C43 C42 179.0(4) . . . . ?
C11 N7 C43 C42 3.0(6) . . . . ?
C46 N7 C43 C44 -1.4(3) . . . . ?
C11 N7 C43 C44 -177.4(3) . . . . ?
C46 N8 C44 C45 -179.2(4) . . . . ?
C46 N8 C44 C43 -0.2(4) . . . . ?
C42 C43 C44 N8 -179.3(3) . . . . ?
N7 C43 C44 N8 1.0(4) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
N7 C43 C44 C45 -179.9(3) . . . . ?
C41 C40 C45 C44 -0.9(6) . . . . ?
N8 C44 C45 C40 179.2(4) . . . . ?
C43 C44 C45 C40 0.3(6) . . . . ?
C44 N8 C46 N7 -0.7(4) . . . . ?
C44 N8 C46 C47 -178.5(3) . . . . ?
C43 N7 C46 N8 1.4(4) . . . . ?
C11 N7 C46 N8 177.1(3) . . . . ?
C43 N7 C46 C47 179.0(3) . . . . ?
C11 N7 C46 C47 -5.3(5) . . . . ?
C51 N9 C47 C48 -0.7(6) . . . . ?
C51 N9 C47 C46 -179.4(4) . . . . ?
N8 C46 C47 N9 173.0(3) . . . . ?
N7 C46 C47 N9 -4.5(6) . . . . ?
N8 C46 C47 C48 -5.8(5) . . . . ?
N7 C46 C47 C48 176.8(4) . . . . ?
N9 C47 C48 C49 1.4(7) . . . . ?
C46 C47 C48 C49 -179.9(4) . . . . ?
C47 C48 C49 C50 -3.5(8) . . . . ?
C48 C49 C50 C51 4.8(9) . . . . ?
C47 N9 C51 C50 2.2(8) . . . . ?
C49 C50 C51 N9 -4.4(9) . . . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.040

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 339 58 ' '
_platon_squeeze_details          ?


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1419799'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H42 N6 O3'
_chemical_formula_sum            'C48 H42 N6 O3'
_chemical_formula_weight         750.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.134(3)
_cell_length_b                   14.065(3)
_cell_length_c                   16.033(3)
_cell_angle_alpha                65.252(13)
_cell_angle_beta                 69.867(14)
_cell_angle_gamma                79.935(17)
_cell_volume                     2139.5(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2983
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16232
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7463
_reflns_number_gt                6301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_refine_special_details          
'The solvent molecule could not be modelled and hence its contribution to intensities were excluded using SQUEEZE option in PLATON'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0960P)²+1.2692P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7463
_refine_ls_number_parameters     561
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2137
_refine_ls_wR_factor_gt          0.2045
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C48 C 0.2202(3) 0.4403(2) 0.5499(2) 0.0403(6) Uani 1 1 d . . . . .
H48A H 0.1594 0.4802 0.5861 0.048 Uiso 1 1 calc R U . . .
H48B H 0.2963 0.4832 0.5080 0.048 Uiso 1 1 calc R U . . .
N1 N 0.1590(2) 0.42375(17) 0.48863(16) 0.0387(5) Uani 1 1 d . . . . .
O2 O 0.3621(2) 0.57859(17) 0.35437(16) 0.0573(6) Uani 1 1 d . . . . .
C6 C 0.2610(2) 0.33875(19) 0.62082(19) 0.0351(6) Uani 1 1 d . . . . .
N2 N 0.1129(2) 0.43945(19) 0.35683(18) 0.0465(6) Uani 1 1 d . . . . .
C4 C 0.3611(2) 0.2747(2) 0.5854(2) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.2009(2) 0.3085(2) 0.7201(2) 0.0364(6) Uani 1 1 d . . . . .
N3 N 0.4584(2) 0.01277(17) 0.62253(16) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.3960(2) 0.17946(19) 0.65037(19) 0.0340(6) Uani 1 1 d . . . . .
C1 C 0.2371(2) 0.2135(2) 0.78424(19) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.3774(3) 0.0457(2) 0.8196(2) 0.0408(6) Uani 1 1 d . . . . .
H9A H 0.4127 -0.0034 0.7866 0.049 Uiso 1 1 calc R U . . .
H9B H 0.3021 0.0135 0.8750 0.049 Uiso 1 1 calc R U . . .
N5 N 0.0347(2) 0.15694(18) 0.92125(17) 0.0445(6) Uani 1 1 d . . . . .
C27 C 0.0350(3) 0.3658(2) 0.4381(2) 0.0435(7) Uani 1 1 d . . . . .
C39 C 0.3475(3) 0.0009(2) 0.60641(19) 0.0388(6) Uani 1 1 d . . . . .
N4 N 0.4471(3) -0.15981(19) 0.66102(19) 0.0526(7) Uani 1 1 d . . . . .
O1 O 0.7091(2) -0.0347(2) 0.65816(19) 0.0649(7) Uani 1 1 d . . . . .
C2 C 0.3349(2) 0.1478(2) 0.75026(19) 0.0355(6) Uani 1 1 d . . . . .
C7 C 0.1014(3) 0.3811(2) 0.7584(2) 0.0428(7) Uani 1 1 d . . . . .
H7A H 0.0451 0.3392 0.8228 0.051 Uiso 1 1 calc R U . . .
H7B H 0.0477 0.4155 0.7150 0.051 Uiso 1 1 calc R U . . .
C29 C 0.1839(3) 0.4727(2) 0.3899(2) 0.0422(7) Uani 1 1 d . . . . .
C28 C 0.0611(3) 0.3552(2) 0.5211(2) 0.0396(6) Uani 1 1 d . . . . .
C15 C -0.0148(3) 0.0979(2) 0.8904(2) 0.0417(7) Uani 1 1 d . . . . .
C13 C 0.5033(3) 0.1103(2) 0.6135(2) 0.0404(6) Uani 1 1 d . . . . .
H13A H 0.5482 0.1505 0.5448 0.048 Uiso 1 1 calc R U . . .
H13B H 0.5657 0.0922 0.6498 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1710(3) 0.1807(2) 0.8921(2) 0.0448(7) Uani 1 1 d . . . . .
H14A H 0.2168 0.1180 0.9272 0.054 Uiso 1 1 calc R U . . .
H14B H 0.1767 0.2377 0.9113 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3421(3) -0.1067(2) 0.6316(2) 0.0473(7) Uani 1 1 d . . . . .
C11 C 0.4328(3) 0.3124(2) 0.4775(2) 0.0395(6) Uani 1 1 d . . . . .
H11A H 0.4559 0.2514 0.4586 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3757 0.3605 0.4410 0.047 Uiso 1 1 calc R U . . .
C40 C 0.5141(3) -0.0859(2) 0.6538(2) 0.0445(7) Uani 1 1 d . . . . .
C26 C -0.0609(3) 0.3072(2) 0.4458(2) 0.0484(8) Uani 1 1 d . . . . .
H26 H -0.0794 0.3134 0.3900 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0416(3) 0.0375(2) 0.8357(2) 0.0445(7) Uani 1 1 d . . . . .
H20 H 0.1319 0.0320 0.8093 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2553(3) 0.0713(2) 0.5717(2) 0.0456(7) Uani 1 1 d . . . . .
H34 H 0.2585 0.1443 0.5551 0.055 Uiso 1 1 calc R U . . .
N6 N -0.1800(3) 0.1659(2) 0.98358(19) 0.0580(7) Uani 1 1 d . . . . .
C25 C -0.1277(3) 0.2405(2) 0.5362(3) 0.0510(8) Uani 1 1 d . . . . .
H25 H -0.1929 0.2001 0.5428 0.061 Uiso 1 1 calc R U . . .
C19 C -0.0401(3) -0.0139(3) 0.8218(2) 0.0501(7) Uani 1 1 d . . . . .
H19 H -0.0046 -0.0564 0.7856 0.060 Uiso 1 1 calc R U . . .
C16 C -0.1488(3) 0.1048(2) 0.9291(2) 0.0508(8) Uani 1 1 d . . . . .
C17 C -0.2285(3) 0.0537(3) 0.9121(2) 0.0575(9) Uani 1 1 d . . . . .
H17 H -0.3189 0.0599 0.9366 0.069 Uiso 1 1 calc R U . . .
C24 C -0.1011(3) 0.2315(2) 0.6185(2) 0.0491(7) Uani 1 1 d . . . . .
H24 H -0.1494 0.1854 0.6799 0.059 Uiso 1 1 calc R U . . .
C23 C -0.0065(3) 0.2878(2) 0.6129(2) 0.0451(7) Uani 1 1 d . . . . .
H23 H 0.0117 0.2808 0.6689 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1585(3) 0.0310(3) 0.5622(3) 0.0560(8) Uani 1 1 d . . . . .
H37 H 0.0941 0.0772 0.5382 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6343(3) -0.1124(3) 0.6756(2) 0.0535(8) Uani 1 1 d . . . . .
C18 C -0.1720(3) -0.0058(3) 0.8587(2) 0.0553(8) Uani 1 1 d . . . . .
H18 H -0.2243 -0.0423 0.8468 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1533(3) -0.0767(3) 0.5871(3) 0.0601(9) Uani 1 1 d . . . . .
H35 H 0.0852 -0.1019 0.5799 0.072 Uiso 1 1 calc R U . . .
C8 C 0.1621(3) 0.4646(3) 0.7664(3) 0.0589(9) Uani 1 1 d . . . . .
H8A H 0.0948 0.5095 0.7914 0.088 Uiso 1 1 calc R U . . .
H8B H 0.2140 0.4309 0.8104 0.088 Uiso 1 1 calc R U . . .
H8C H 0.2167 0.5072 0.7026 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5539(3) 0.3685(2) 0.4512(2) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.5969 0.3912 0.3817 0.077 Uiso 1 1 calc R U . . .
H12B H 0.5314 0.4297 0.4686 0.077 Uiso 1 1 calc R U . . .
H12C H 0.6115 0.3207 0.4862 0.077 Uiso 1 1 calc R U . . .
C36 C 0.2429(3) -0.1453(3) 0.6212(3) 0.0582(9) Uani 1 1 d . . . . .
H36 H 0.2386 -0.2181 0.6377 0.070 Uiso 1 1 calc R U . . .
C10 C 0.4789(3) 0.0614(3) 0.8570(2) 0.0503(8) Uani 1 1 d . . . . .
H10A H 0.5032 -0.0063 0.9013 0.075 Uiso 1 1 calc R U . . .
H10B H 0.5544 0.0919 0.8026 0.075 Uiso 1 1 calc R U . . .
H10C H 0.4439 0.1088 0.8910 0.075 Uiso 1 1 calc R U . . .
C30 C 0.2754(3) 0.5536(2) 0.3238(2) 0.0493(7) Uani 1 1 d . . . . .
C21 C -0.0692(4) 0.1940(3) 0.9776(2) 0.0539(8) Uani 1 1 d . . . . .
C31 C 0.2905(4) 0.6161(3) 0.2305(3) 0.0706(10) Uani 1 1 d . . . . .
H31 H 0.2415 0.6167 0.1921 0.085 Uiso 1 1 calc R U . . .
C33 C 0.4342(4) 0.6562(3) 0.2766(3) 0.0648(10) Uani 1 1 d . . . . .
H33 H 0.5029 0.6878 0.2765 0.078 Uiso 1 1 calc R U . . .
C43 C 0.8130(4) -0.1850(4) 0.7099(3) 0.0866(14) Uani 1 1 d . . . . .
H43 H 0.8768 -0.2354 0.7301 0.104 Uiso 1 1 calc R U . . .
C32 C 0.3936(4) 0.6806(3) 0.2009(3) 0.0762(11) Uani 1 1 d . . . . .
H32 H 0.4278 0.7322 0.1383 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8182(4) -0.0815(4) 0.6791(3) 0.0815(13) Uani 1 1 d . . . . .
H44 H 0.8879 -0.0459 0.6727 0.098 Uiso 1 1 calc R U . . .
C42 C 0.6944(4) -0.2064(3) 0.7070(3) 0.0812(12) Uani 1 1 d . . . . .
H42 H 0.6641 -0.2730 0.7237 0.097 Uiso 1 1 calc R U . . .
O3 O 0.0252(9) 0.2966(8) 1.0174(7) 0.076(2) Uani 0.633(13) 1 d . U P A 1
C22 C -0.069(2) 0.2595(17) 1.0333(19) 0.066(3) Uani 0.633(13) 1 d . U P A 1
C45 C -0.1682(7) 0.2696(8) 1.1026(7) 0.079(3) Uani 0.633(13) 1 d . U P A 1
H45 H -0.2509 0.2424 1.1259 0.095 Uiso 0.633(13) 1 calc R U P A 1
C47 C -0.0050(12) 0.3465(14) 1.0838(14) 0.074(3) Uani 0.633(13) 1 d . U P A 1
H47 H 0.0516 0.3849 1.0899 0.089 Uiso 0.633(13) 1 calc R U P A 1
C46 C -0.1220(10) 0.3301(9) 1.1333(7) 0.093(3) Uani 0.633(13) 1 d . U P A 1
H46 H -0.1691 0.3550 1.1825 0.112 Uiso 0.633(13) 1 calc R U P A 1
O3A O 0.0560(17) 0.2773(16) 1.0451(15) 0.093(4) Uani 0.367(13) 1 d . U P A 2
C22A C -0.065(4) 0.244(3) 1.024(3) 0.063(4) Uani 0.367(13) 1 d . U P A 2
C45A C -0.1426(13) 0.3319(11) 1.0452(11) 0.064(3) Uani 0.367(13) 1 d . U P A 2
H45A H -0.2208 0.3521 1.0298 0.077 Uiso 0.367(13) 1 calc R U P A 2
C47A C 0.030(3) 0.351(3) 1.087(3) 0.100(5) Uani 0.367(13) 1 d . U P A 2
H47A H 0.0832 0.3734 1.1102 0.120 Uiso 0.367(13) 1 calc R U P A 2
C46A C -0.107(2) 0.3842(15) 1.0855(15) 0.098(4) Uani 0.367(13) 1 d . U P A 2
H46A H -0.1592 0.4340 1.1093 0.118 Uiso 0.367(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C48 N1 1.480(3) . ?
C48 C6 1.520(4) . ?
N1 C29 1.381(4) . ?
N1 C28 1.394(3) . ?
O2 C33 1.367(4) . ?
O2 C30 1.374(4) . ?
C6 C5 1.400(4) . ?
C6 C4 1.420(4) . ?
N2 C29 1.324(4) . ?
N2 C27 1.389(4) . ?
C4 C3 1.400(4) . ?
C4 C11 1.529(4) . ?
C5 C1 1.398(4) . ?
C5 C7 1.519(4) . ?
N3 C40 1.376(4) . ?
N3 C39 1.395(3) . ?
N3 C13 1.475(3) . ?
C3 C2 1.409(4) . ?
C3 C13 1.520(4) . ?
C1 C2 1.413(4) . ?
C1 C14 1.523(4) . ?
C9 C2 1.521(4) . ?
C9 C10 1.532(4) . ?
N5 C21 1.375(4) . ?
N5 C15 1.389(4) . ?
N5 C14 1.480(4) . ?
C27 C28 1.401(4) . ?
C27 C26 1.402(4) . ?
C39 C34 1.387(4) . ?
C39 C38 1.400(4) . ?
N4 C40 1.327(4) . ?
N4 C38 1.388(4) . ?
O1 C44 1.355(4) . ?
O1 C41 1.368(4) . ?
C7 C8 1.522(4) . ?
C29 C30 1.451(4) . ?
C28 C23 1.397(4) . ?
C15 C20 1.394(4) . ?
C15 C16 1.408(4) . ?
C38 C36 1.398(4) . ?
C11 C12 1.524(4) . ?
C40 C41 1.447(4) . ?
C26 C25 1.378(5) . ?
C20 C19 1.380(4) . ?
C34 C37 1.380(4) . ?
N6 C21 1.321(5) . ?
N6 C16 1.392(4) . ?
C25 C24 1.400(4) . ?
C19 C18 1.385(4) . ?
C16 C17 1.390(5) . ?
C17 C18 1.368(5) . ?
C24 C23 1.383(4) . ?
C37 C35 1.402(5) . ?
C41 C42 1.346(5) . ?
C35 C36 1.350(5) . ?
C30 C31 1.348(5) . ?
C21 C22A 1.23(3) . ?
C21 C22 1.530(12) . ?
C31 C32 1.413(5) . ?
C33 C32 1.329(5) . ?
C43 C44 1.331(6) . ?
C43 C42 1.425(6) . ?
O3 C22 1.15(3) . ?
O3 C47 1.426(15) . ?
C22 C45 1.31(2) . ?
C45 C46 1.380(11) . ?
C47 C46 1.273(16) . ?
O3A C47A 1.40(3) . ?
O3A C22A 1.68(5) . ?
C22A C45A 1.47(3) . ?
C45A C46A 1.337(19) . ?
C47A C46A 1.53(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C48 C6 113.2(2) . . ?
C29 N1 C28 106.2(2) . . ?
C29 N1 C48 128.0(2) . . ?
C28 N1 C48 125.8(2) . . ?
C33 O2 C30 106.8(3) . . ?
C5 C6 C4 120.2(2) . . ?
C5 C6 C48 120.5(2) . . ?
C4 C6 C48 119.3(2) . . ?
C29 N2 C27 104.9(2) . . ?
C3 C4 C6 119.4(2) . . ?
C3 C4 C11 120.7(2) . . ?
C6 C4 C11 119.8(2) . . ?
C1 C5 C6 119.8(2) . . ?
C1 C5 C7 119.9(2) . . ?
C6 C5 C7 120.2(2) . . ?
C40 N3 C39 106.2(2) . . ?
C40 N3 C13 126.7(2) . . ?
C39 N3 C13 127.1(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 C13 120.0(2) . . ?
C2 C3 C13 119.3(2) . . ?
C5 C1 C2 120.8(2) . . ?
C5 C1 C14 119.6(2) . . ?
C2 C1 C14 119.6(2) . . ?
C2 C9 C10 112.5(2) . . ?
C21 N5 C15 105.9(3) . . ?
C21 N5 C14 127.8(3) . . ?
C15 N5 C14 126.1(2) . . ?
N2 C27 C28 110.5(2) . . ?
N2 C27 C26 129.5(3) . . ?
C28 C27 C26 120.0(3) . . ?
C34 C39 N3 133.1(3) . . ?
C34 C39 C38 121.4(3) . . ?
N3 C39 C38 105.5(2) . . ?
C40 N4 C38 104.9(2) . . ?
C44 O1 C41 107.0(3) . . ?
C3 C2 C1 119.1(2) . . ?
C3 C2 C9 119.7(2) . . ?
C1 C2 C9 121.2(2) . . ?
C5 C7 C8 112.2(2) . . ?
N2 C29 N1 113.1(3) . . ?
N2 C29 C30 119.9(3) . . ?
N1 C29 C30 127.1(3) . . ?
N1 C28 C23 132.7(3) . . ?
N1 C28 C27 105.4(3) . . ?
C23 C28 C27 121.9(3) . . ?
N5 C15 C20 133.1(3) . . ?
N5 C15 C16 106.1(3) . . ?
C20 C15 C16 120.8(3) . . ?
N3 C13 C3 113.5(2) . . ?
N5 C14 C1 113.3(2) . . ?
N4 C38 C36 129.5(3) . . ?
N4 C38 C39 110.3(3) . . ?
C36 C38 C39 120.2(3) . . ?
C12 C11 C4 112.1(2) . . ?
N4 C40 N3 113.1(3) . . ?
N4 C40 C41 120.4(3) . . ?
N3 C40 C41 126.5(3) . . ?
C25 C26 C27 118.2(3) . . ?
C19 C20 C15 116.7(3) . . ?
C37 C34 C39 117.2(3) . . ?
C21 N6 C16 105.2(3) . . ?
C26 C25 C24 121.0(3) . . ?
C20 C19 C18 122.5(3) . . ?
C17 C16 N6 129.6(3) . . ?
C17 C16 C15 121.0(3) . . ?
N6 C16 C15 109.4(3) . . ?
C18 C17 C16 117.7(3) . . ?
C23 C24 C25 121.9(3) . . ?
C24 C23 C28 116.9(3) . . ?
C34 C37 C35 121.4(3) . . ?
C42 C41 O1 110.0(3) . . ?
C42 C41 C40 130.0(4) . . ?
O1 C41 C40 119.9(3) . . ?
C17 C18 C19 121.3(3) . . ?
C36 C35 C37 121.4(3) . . ?
C35 C36 C38 118.4(3) . . ?
C31 C30 O2 109.3(3) . . ?
C31 C30 C29 130.1(3) . . ?
O2 C30 C29 120.6(3) . . ?
C22A C21 N6 120.6(18) . . ?
C22A C21 N5 125.8(18) . . ?
N6 C21 N5 113.4(3) . . ?
N6 C21 C22 118.9(10) . . ?
N5 C21 C22 127.7(10) . . ?
C30 C31 C32 106.6(3) . . ?
C32 C33 O2 109.7(3) . . ?
C44 C43 C42 107.6(4) . . ?
C33 C32 C31 107.6(3) . . ?
C43 C44 O1 109.8(4) . . ?
C41 C42 C43 105.6(4) . . ?
C22 O3 C47 104.5(12) . . ?
O3 C22 C45 118.5(12) . . ?
O3 C22 C21 118.7(17) . . ?
C45 C22 C21 122.7(18) . . ?
C22 C45 C46 102.1(10) . . ?
C46 C47 O3 107.2(8) . . ?
C47 C46 C45 107.7(8) . . ?
C47A O3A C22A 118.0(18) . . ?
C21 C22A C45A 134(3) . . ?
C21 C22A O3A 133(3) . . ?
C45A C22A O3A 88.9(18) . . ?
C46A C45A C22A 122.5(19) . . ?
O3A C47A C46A 100.2(18) . . ?
C45A C46A C47A 109.0(17) . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.061

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 336 54 ' '
_platon_squeeze_details          ?


